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PUBCHEM-ZINC05885770

 MMsINC code: MMs03428885
Type: Neutral
Formula: C16H18F2N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)C(C)c1c(F)cccc1F
InChI:   InChI=1/C16H18F2N2OS/c1-4-9(2)22-16-19-13(8-14(21)20-16)10(3)15-11(17)6-5-7-12(15)18/h5-10H,4H2,1-3H3,(H,19,20,21)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=22.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.395 g/mol  logS: -5.49053  SlogP: 3.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232032  Sterimol/B1: 2.94588  Sterimol/B2: 4.70762  Sterimol/B3: 5.15746
  Sterimol/B4: 7.20016  Sterimol/L: 12.2939 
 
 Surface and Volume Properties
  Accessible surface: 528.665  Positive charged surface: 301.696  Negative charged surface: 226.969  Volume: 294.5
  Hydrophobic surface: 365.767  Hydrophilic surface: 162.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.